Ka. Dill et al., PROTEIN-STRUCTURE AND ENERGY LANDSCAPE DEPENDENCE ON SEQUENCE USING ACONTINUOUS ENERGY FUNCTION, Journal of computational biology, 4(3), 1997, pp. 227-239
Citations number
11
Categorie Soggetti
Mathematical Methods, Biology & Medicine",Mathematics,Biology,"Biochemical Research Methods",Mathematics,"Biothechnology & Applied Migrobiology
We have recently described a new conformational search strategy for pr
otein folding algorithms called the CGU (convex global underestimator)
method, Here we use a simplified protein chain representation and a d
ifferentiable form of the Sun/Thomas/Dill energy function to test the
CGU method, Standard search methods, such as Monte Carlo and molecular
dynamics are slowed by kinetic traps, That is, the computer time depe
nds more strongly on the shape of the energy landscape (dictated by th
e amino acid sequence) than on the number of degrees of freedom (dicta
ted by the chain length), The CGU method is not subject to this limita
tion, since it explores the underside of the energy landscape, not the
top, We find that the CGU computer time is largely independent of the
monomer sequence for different chain folds and scales as O(n(4)) with
chain length, By using different starting points, we show that the me
thod appears to find global minima. Since we can currently find stable
states of 36-residue chains in 2.4 hours, the method may be practical
for small proteins.